1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone

C7H7F3N2O — CID 63753686

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCc1n[nH]c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3N2O/c1-3-5(4(2)12-11-3)6(13)7(8,9)10/h1-2H3,(H,11,12)
InChIKeyPDSGVUDHORRBIV-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.77
Rot. Bonds1

About 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone

1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 63753686) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID63753686
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCc1n[nH]c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3N2O/c1-3-5(4(2)12-11-3)6(13)7(8,9)10/h1-2H3,(H,11,12)
InChIKeyPDSGVUDHORRBIV-UHFFFAOYSA-N
XLogP1.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone (CID 63753686) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone is Cc1n[nH]c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is PDSGVUDHORRBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-3-5(4(2)12-11-3)6(13)7(8,9)10/h1-2H3,(H,11,12).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 192.14 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 63753686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).